TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: marcel on September 09, 2008, 10:28:17 PM
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Hi
I am trying to do an IRC calculation on my system. As I found out so far this option only exists in Gaussian.
So I would like to know if there is a similar calculation type in TM?
Or do I just need to assign the transition vector and do a normal geometry optimization following this vector using the jobex script.
If yes, how could I specify the direction to follow this vector?
I would be more than happy if anybody could help me out with this.
Thanks in advance
Marcel